ContaminantDB: 1,3-Propanediamine, N1-(3-aminopropyl)-

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 04:02:24 UTC

Update Date

2016-11-09 01:14:39 UTC

Accession Number

CHEM012816

Identification

Common Name

1,3-Propanediamine, N1-(3-aminopropyl)-

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals
HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,7-Diamino-4-azaheptane	ChEBI
3,3'-Iminobis(propylamine)	ChEBI
3,3'-Iminobispropylamine	ChEBI
3,3'-Iminodi(propylamine)	ChEBI
3,3-Diaminodipropylamine	ChEBI
4-Azaheptane-1,7-diamine	ChEBI
Dipropylenetriamine	ChEBI
N-(3-Aminopropyl)-1,3-propanediamine	ChEBI
N-(3-Aminopropyl)propane-1,3-diamine	ChEBI
N-3-Aminopropyl-1,3-diaminopropane	ChEBI
Bis(3-aminopropyl)amine	Kegg
-1,3-Propanediamine	HMDB
3, 3'-Diaminodipropylamine	HMDB
3, {3'-iminobis[propylamine]}	HMDB
3,3'-Diamino-dipropylamine	HMDB
3,3'-Diaminodipropylamine	HMDB
3,3'-Iminobis-1-propanamine	HMDB
3,3'-Iminobis-propylamine	HMDB
3,3'-Iminopropylamine	HMDB
4-Azaheptamethylenediamine	HMDB
Aminobis(propylamine)	HMDB
Caldine	HMDB
Dipropylene triamine	HMDB
Dipropylentriamin	HMDB
Imino-bis(3-propylamine)	HMDB
Iminobis(propylamine)	HMDB
Initiating explosive iminobispropylamine	HMDB
Initiating explosive iminobispropylamine (dot)	HMDB
N-(3-Aminopropyl)-1, 3-propanediamine	HMDB
N-3-Aminopropyl	HMDB
Bis(3,3'-aminopropyl)amine	HMDB
3,3'-Diaminopropylamine	HMDB
Norspermidine	ChEBI

Chemical Formula

C₆H₁₇N₃

Average Molecular Mass

131.219 g/mol

Monoisotopic Mass

131.142 g/mol

CAS Registry Number

56-18-8

IUPAC Name

bis(3-aminopropyl)amine

Traditional Name

norspermidine

SMILES

NCCCNCCCN

InChI Identifier

InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2

InChI Key

OTBHHUPVCYLGQO-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Dialkylamines

Alternative Parents

Substituents

Secondary aliphatic amine
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Primary aliphatic amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

polyazaalkane (CHEBI:16841 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	120 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-1.7	ChemAxon
logS	-0.04	ALOGPS
pKa (Strongest Basic)	10.4	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	64.07 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	40.32 m³·mol⁻¹	ChemAxon
Polarizability	16.71 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9000000000-2fe7f2c84b7ac5a1015c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-001i-0900000000-e76eda3e2b74ed88d7ee	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-053r-7900000000-d2bbac4e463f15dc4beb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-053r-9800000000-9831b1b2d26ead77bb90	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive	splash10-001i-0900000000-52e20d6ccbdbbadf204a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive	splash10-00kb-9400000000-e7c781b49abb2c40bff5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive	splash10-0592-9000000000-c236ecd9d64d3e812b77	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive	splash10-05fr-9000000000-a67dcf5d82b9e101ede8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive	splash10-05mo-9000000000-d86d6a1c51a6868a498f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-001i-0900000000-52e20d6ccbdbbadf204a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-00kb-9400000000-5532ea2874d7f8cf6c6b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0592-9000000000-c236ecd9d64d3e812b77	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-05fr-9000000000-a67dcf5d82b9e101ede8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-05mo-9000000000-d86d6a1c51a6868a498f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0a4j-9000000000-2905b6c621b8c4375eba	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-00lr-5900000000-d7547633c293620e2e63	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-549ec96a6b2cc4f881d8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0a4j-9000000000-f97ba40a35801850bfaa	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-067j-7900000000-9edaf9e25e87e873057f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-f30bf2b82da69f216325	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00lr-2900000000-f2c893d4cbb8db7f04ed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0apl-9400000000-1e2b6452d5b9a58dcae6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-26cb076b25b0176b12c4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-80d92e7f1d06b41155e8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-3900000000-1629dea357713b1a5c53	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00dl-9000000000-652df53898c4bf860731	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum